# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1059373'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 N4 O4 Sn'
_chemical_formula_sum            'C26 H36 N4 O4 Sn'
_chemical_formula_weight         587.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7987(4)
_cell_length_b                   10.3272(3)
_cell_length_c                   27.5213(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5150(10)
_cell_angle_gamma                90.00
_cell_volume                     5601.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24781
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6389
_reflns_number_gt                4367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0641P)²+15.4089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6389
_refine_ls_number_parameters     318
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C22 C 0.0292(5) 0.0643(13) -0.1209(5) 0.201(6) Uani 1 1 d . . .
H22A H 0.0091 0.0657 -0.1540 0.302 Uiso 1 1 calc R . .
H22B H 0.0347 -0.0238 -0.1101 0.302 Uiso 1 1 calc R . .
H22C H 0.0727 0.1060 -0.1189 0.302 Uiso 1 1 calc R . .
C16 C 0.0377(5) 0.3555(10) 0.1311(3) 0.152(4) Uani 1 1 d . . .
H16A H 0.0812 0.3472 0.1504 0.183 Uiso 1 1 calc R . .
H16B H 0.0184 0.2694 0.1273 0.183 Uiso 1 1 calc R . .
C17 C -0.0087(7) 0.4374(16) 0.1598(5) 0.216(6) Uani 1 1 d D . .
H17A H -0.0470 0.4653 0.1376 0.260 Uiso 1 1 calc R . .
H17B H -0.0262 0.3830 0.1844 0.260 Uiso 1 1 calc R . .
C18 C 0.0206(7) 0.5450(15) 0.1824(5) 0.224(6) Uani 1 1 d D . .
H18A H -0.0120 0.5879 0.2005 0.335 Uiso 1 1 calc R . .
H18B H 0.0352 0.6031 0.1583 0.335 Uiso 1 1 calc R . .
H18C H 0.0590 0.5192 0.2043 0.335 Uiso 1 1 calc R . .
Sn1 Sn 0.110072(17) 0.28703(3) 0.040295(12) 0.06618(16) Uani 1 1 d . . .
O1 O 0.13203(18) 0.1395(4) 0.09055(12) 0.0788(10) Uani 1 1 d . . .
N2 N 0.24166(19) 0.4252(3) 0.02332(12) 0.0557(9) Uani 1 1 d . . .
N1 N 0.21650(19) 0.3252(3) 0.05108(12) 0.0532(8) Uani 1 1 d . . .
C7 C 0.2613(2) 0.2714(4) 0.08254(15) 0.0519(10) Uani 1 1 d . . .
H07 H 0.3054 0.3023 0.0830 0.062 Uiso 1 1 calc R . .
C11 C 0.2916(3) 0.7295(4) -0.06840(18) 0.0654(12) Uani 1 1 d . . .
H11 H 0.3363 0.7548 -0.0708 0.078 Uiso 1 1 calc R . .
C12 C 0.2385(3) 0.7959(4) -0.09313(15) 0.0597(11) Uani 1 1 d . . .
C2 C 0.1863(2) 0.1114(4) 0.11993(14) 0.0573(11) Uani 1 1 d . . .
C10 C 0.2771(3) 0.6239(4) -0.03968(16) 0.0622(11) Uani 1 1 d . . .
H10 H 0.3122 0.5785 -0.0224 0.075 Uiso 1 1 calc R . .
C1 C 0.2505(2) 0.1710(4) 0.11612(14) 0.0523(10) Uani 1 1 d . . .
N3 N 0.2539(3) 0.9079(4) -0.12321(14) 0.0742(12) Uani 1 1 d . . .
C9 C 0.2109(2) 0.5866(4) -0.03682(14) 0.0568(11) Uani 1 1 d . . .
C8 C 0.1938(2) 0.4757(4) -0.00584(15) 0.0588(11) Uani 1 1 d . . .
O2 O 0.1307(2) 0.4391(4) -0.00961(13) 0.0896(12) Uani 1 1 d . . .
C5 C 0.3001(3) 0.0348(4) 0.18201(16) 0.0629(11) Uani 1 1 d . . .
H05 H 0.3381 0.0101 0.2024 0.075 Uiso 1 1 calc R . .
C4 C 0.2368(3) -0.0255(4) 0.18632(15) 0.0603(11) Uani 1 1 d . . .
C6 C 0.3053(2) 0.1288(4) 0.14807(16) 0.0603(11) Uani 1 1 d . . .
H06 H 0.3474 0.1671 0.1460 0.072 Uiso 1 1 calc R . .
O4 O 0.2061(2) 0.9726(4) -0.14149(14) 0.0951(13) Uani 1 1 d . . .
C19 C 0.0687(3) 0.1562(6) -0.01450(19) 0.0858(17) Uani 1 1 d . . .
H19A H 0.1057 0.1125 -0.0284 0.103 Uiso 1 1 calc R . .
H19B H 0.0425 0.0909 0.0007 0.103 Uiso 1 1 calc R . .
N4 N 0.2303(2) -0.1209(4) 0.22025(14) 0.0736(11) Uani 1 1 d . . .
O3 O 0.3126(3) 0.9328(4) -0.12804(16) 0.1037(14) Uani 1 1 d . . .
C14 C 0.1595(3) 0.6543(5) -0.06268(19) 0.0795(15) Uani 1 1 d . . .
H14 H 0.1148 0.6281 -0.0611 0.095 Uiso 1 1 calc R . .
C3 C 0.1813(3) 0.0147(4) 0.15464(15) 0.0625(11) Uani 1 1 d . . .
H03 H 0.1395 -0.0246 0.1568 0.075 Uiso 1 1 calc R . .
C25 C 0.1676(4) -0.1959(5) 0.2211(2) 0.0884(18) Uani 1 1 d . . .
H25A H 0.1787 -0.2815 0.2340 0.106 Uiso 1 1 calc R . .
H25B H 0.1468 -0.2061 0.1879 0.106 Uiso 1 1 calc R . .
C24 C 0.3321(4) -0.2557(7) 0.2410(2) 0.104(2) Uani 1 1 d . . .
H24A H 0.3663 -0.2757 0.2670 0.157 Uiso 1 1 calc R . .
H24B H 0.3533 -0.2240 0.2134 0.157 Uiso 1 1 calc R . .
H24C H 0.3066 -0.3325 0.2318 0.157 Uiso 1 1 calc R . .
C23 C 0.2852(3) -0.1538(5) 0.25771(18) 0.0795(15) Uani 1 1 d . . .
H23A H 0.2657 -0.1847 0.2866 0.095 Uiso 1 1 calc R . .
H23B H 0.3111 -0.0763 0.2667 0.095 Uiso 1 1 calc R . .
C13 C 0.1726(3) 0.7602(6) -0.0911(2) 0.0807(16) Uani 1 1 d . . .
H13 H 0.1374 0.8058 -0.1082 0.097 Uiso 1 1 calc R . .
C20 C 0.0246(4) 0.2189(8) -0.0546(3) 0.117(3) Uani 1 1 d . . .
H20A H 0.0526 0.2757 -0.0722 0.140 Uiso 1 1 calc R . .
H20B H -0.0082 0.2728 -0.0400 0.140 Uiso 1 1 calc R . .
C26 C 0.1174(4) -0.1342(8) 0.2512(2) 0.108(2) Uani 1 1 d . . .
H26A H 0.0778 -0.1878 0.2509 0.162 Uiso 1 1 calc R . .
H26B H 0.1049 -0.0506 0.2380 0.162 Uiso 1 1 calc R . .
H26C H 0.1375 -0.1245 0.2842 0.162 Uiso 1 1 calc R . .
C15 C 0.0502(3) 0.4049(8) 0.0815(3) 0.110(2) Uani 1 1 d . . .
H15A H 0.0719 0.4889 0.0854 0.133 Uiso 1 1 calc R . .
H15B H 0.0066 0.4177 0.0628 0.133 Uiso 1 1 calc R . .
C21 C -0.0135(4) 0.1306(9) -0.0907(3) 0.128(3) Uani 1 1 d . . .
H21A H -0.0382 0.0676 -0.0732 0.153 Uiso 1 1 calc R . .
H21B H -0.0463 0.1810 -0.1112 0.153 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C22 C21 1.417(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 C15 1.500(10) . ?
C16 C17 1.524(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.375(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Sn1 O1 2.075(3) . ?
Sn1 C15 2.104(8) . ?
Sn1 C19 2.129(5) . ?
Sn1 N1 2.136(4) . ?
Sn1 O2 2.151(3) . ?
O1 C2 1.314(6) . ?
N2 C8 1.291(6) . ?
N2 N1 1.404(4) . ?
N1 C7 1.303(6) . ?
C7 C1 1.418(6) . ?
C7 H07 0.9300 . ?
C11 C12 1.380(7) . ?
C11 C10 1.393(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(8) . ?
C12 N3 1.471(6) . ?
C2 C3 1.392(6) . ?
C2 C1 1.425(6) . ?
C10 C9 1.376(6) . ?
C10 H10 0.9300 . ?
C1 C6 1.399(6) . ?
N3 O3 1.210(6) . ?
N3 O4 1.226(6) . ?
C9 C14 1.376(7) . ?
C9 C8 1.486(6) . ?
C8 O2 1.300(6) . ?
C5 C6 1.358(6) . ?
C5 C4 1.415(7) . ?
C5 H05 0.9300 . ?
C4 N4 1.372(5) . ?
C4 C3 1.398(7) . ?
C6 H06 0.9300 . ?
C19 C20 1.488(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N4 C23 1.463(7) . ?
N4 C25 1.466(7) . ?
C14 C13 1.383(7) . ?
C14 H14 0.9300 . ?
C3 H03 0.9300 . ?
C25 C26 1.496(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 C23 1.506(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C13 H13 0.9300 . ?
C20 C21 1.498(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 C17 116.3(9) . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C16 115.8(12) . . ?
C18 C17 H17A 108.3 . . ?
C16 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C16 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 Sn1 C15 99.1(2) . . ?
O1 Sn1 C19 92.74(19) . . ?
C15 Sn1 C19 123.4(3) . . ?
O1 Sn1 N1 84.38(13) . . ?
C15 Sn1 N1 114.7(2) . . ?
C19 Sn1 N1 121.5(2) . . ?
O1 Sn1 O2 157.06(14) . . ?
C15 Sn1 O2 94.2(2) . . ?
C19 Sn1 O2 95.44(18) . . ?
N1 Sn1 O2 73.07(13) . . ?
C2 O1 Sn1 132.8(3) . . ?
C8 N2 N1 111.0(4) . . ?
C7 N1 N2 114.9(4) . . ?
C7 N1 Sn1 127.8(3) . . ?
N2 N1 Sn1 117.2(3) . . ?
N1 C7 C1 127.6(4) . . ?
N1 C7 H07 116.2 . . ?
C1 C7 H07 116.2 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 N3 119.2(5) . . ?
C11 C12 N3 118.6(5) . . ?
O1 C2 C3 118.2(4) . . ?
O1 C2 C1 122.8(4) . . ?
C3 C2 C1 118.9(4) . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C1 C7 118.8(4) . . ?
C6 C1 C2 117.5(4) . . ?
C7 C1 C2 123.7(4) . . ?
O3 N3 O4 123.4(5) . . ?
O3 N3 C12 118.8(5) . . ?
O4 N3 C12 117.8(5) . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 C8 119.3(4) . . ?
C10 C9 C8 121.3(4) . . ?
N2 C8 O2 125.0(4) . . ?
N2 C8 C9 118.3(4) . . ?
O2 C8 C9 116.6(4) . . ?
C8 O2 Sn1 113.7(3) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H05 120.1 . . ?
C4 C5 H05 120.1 . . ?
N4 C4 C3 121.3(4) . . ?
N4 C4 C5 120.9(4) . . ?
C3 C4 C5 117.8(4) . . ?
C5 C6 C1 123.4(4) . . ?
C5 C6 H06 118.3 . . ?
C1 C6 H06 118.3 . . ?
C20 C19 Sn1 114.0(5) . . ?
C20 C19 H19A 108.7 . . ?
Sn1 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
Sn1 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C4 N4 C23 122.4(4) . . ?
C4 N4 C25 121.6(4) . . ?
C23 N4 C25 116.0(4) . . ?
C9 C14 C13 121.6(5) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C2 C3 C4 122.5(4) . . ?
C2 C3 H03 118.7 . . ?
C4 C3 H03 118.7 . . ?
N4 C25 C26 113.1(5) . . ?
N4 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N4 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C23 C24 112.6(5) . . ?
N4 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N4 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C12 C13 C14 118.0(5) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C19 C20 C21 116.7(7) . . ?
C19 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
C19 C20 H20B 108.1 . . ?
C21 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C15 Sn1 116.4(6) . . ?
C16 C15 H15A 108.2 . . ?
Sn1 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
Sn1 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C22 C21 C20 113.2(8) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C16 C17 C18 -79.0(16) . . . . ?
C15 Sn1 O1 C2 -102.6(5) . . . . ?
C19 Sn1 O1 C2 132.9(5) . . . . ?
N1 Sn1 O1 C2 11.5(4) . . . . ?
O2 Sn1 O1 C2 22.0(7) . . . . ?
C8 N2 N1 C7 -178.1(4) . . . . ?
C8 N2 N1 Sn1 -1.7(4) . . . . ?
O1 Sn1 N1 C7 -6.2(4) . . . . ?
C15 Sn1 N1 C7 91.2(4) . . . . ?
C19 Sn1 N1 C7 -96.0(4) . . . . ?
O2 Sn1 N1 C7 178.0(4) . . . . ?
O1 Sn1 N1 N2 177.9(3) . . . . ?
C15 Sn1 N1 N2 -84.7(3) . . . . ?
C19 Sn1 N1 N2 88.1(3) . . . . ?
O2 Sn1 N1 N2 2.2(3) . . . . ?
N2 N1 C7 C1 178.4(4) . . . . ?
Sn1 N1 C7 C1 2.4(6) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 N3 179.6(4) . . . . ?
Sn1 O1 C2 C3 170.8(3) . . . . ?
Sn1 O1 C2 C1 -12.3(7) . . . . ?
C12 C11 C10 C9 0.8(7) . . . . ?
N1 C7 C1 C6 -178.2(4) . . . . ?
N1 C7 C1 C2 0.7(7) . . . . ?
O1 C2 C1 C6 -177.1(4) . . . . ?
C3 C2 C1 C6 -0.3(6) . . . . ?
O1 C2 C1 C7 4.0(7) . . . . ?
C3 C2 C1 C7 -179.2(4) . . . . ?
C13 C12 N3 O3 -174.1(5) . . . . ?
C11 C12 N3 O3 5.1(6) . . . . ?
C13 C12 N3 O4 7.0(7) . . . . ?
C11 C12 N3 O4 -173.8(4) . . . . ?
C11 C10 C9 C14 0.2(7) . . . . ?
C11 C10 C9 C8 -179.0(4) . . . . ?
N1 N2 C8 O2 -0.5(6) . . . . ?
N1 N2 C8 C9 177.8(3) . . . . ?
C14 C9 C8 N2 -170.4(5) . . . . ?
C10 C9 C8 N2 8.8(6) . . . . ?
C14 C9 C8 O2 8.0(6) . . . . ?
C10 C9 C8 O2 -172.8(4) . . . . ?
N2 C8 O2 Sn1 2.4(6) . . . . ?
C9 C8 O2 Sn1 -175.9(3) . . . . ?
O1 Sn1 O2 C8 -13.2(6) . . . . ?
C15 Sn1 O2 C8 112.3(4) . . . . ?
C19 Sn1 O2 C8 -123.6(4) . . . . ?
N1 Sn1 O2 C8 -2.3(3) . . . . ?
C6 C5 C4 N4 179.9(4) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C7 C1 C6 C5 179.0(4) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
O1 Sn1 C19 C20 161.4(5) . . . . ?
C15 Sn1 C19 C20 58.6(6) . . . . ?
N1 Sn1 C19 C20 -113.6(5) . . . . ?
O2 Sn1 C19 C20 -40.1(5) . . . . ?
C3 C4 N4 C23 -172.3(5) . . . . ?
C5 C4 N4 C23 8.2(7) . . . . ?
C3 C4 N4 C25 7.5(7) . . . . ?
C5 C4 N4 C25 -172.0(5) . . . . ?
C10 C9 C14 C13 -0.9(8) . . . . ?
C8 C9 C14 C13 178.3(5) . . . . ?
O1 C2 C3 C4 177.6(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
N4 C4 C3 C2 179.9(4) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?
C4 N4 C25 C26 -88.2(6) . . . . ?
C23 N4 C25 C26 91.6(6) . . . . ?
C4 N4 C23 C24 -89.1(6) . . . . ?
C25 N4 C23 C24 91.1(6) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
N3 C12 C13 C14 179.7(5) . . . . ?
C9 C14 C13 C12 0.5(9) . . . . ?
Sn1 C19 C20 C21 -172.1(6) . . . . ?
C17 C16 C15 Sn1 -176.9(8) . . . . ?
O1 Sn1 C15 C16 -1.9(7) . . . . ?
C19 Sn1 C15 C16 97.5(7) . . . . ?
N1 Sn1 C15 C16 -89.8(7) . . . . ?
O2 Sn1 C15 C16 -163.1(6) . . . . ?
C19 C20 C21 C22 -69.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1059374'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 N3 O5 Sn'
_chemical_formula_weight         586.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6061(2)
_cell_length_b                   11.9693(2)
_cell_length_c                   12.7463(2)
_cell_angle_alpha                105.8720(10)
_cell_angle_beta                 91.9980(10)
_cell_angle_gamma                95.7250(10)
_cell_volume                     1253.97(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25185
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5695
_reflns_number_gt                4901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.1493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5695
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C21 C 0.6118(4) 0.1188(2) 0.4016(2) 0.0541(6) Uani 1 1 d . . .
C26 C 0.6432(5) 0.0425(3) 0.3039(3) 0.0726(9) Uani 1 1 d . . .
H26 H 0.7457 0.0408 0.2831 0.087 Uiso 1 1 calc R . .
C25 C 0.5245(6) -0.0311(4) 0.2372(4) 0.0881(12) Uani 1 1 d . . .
H25 H 0.5476 -0.0825 0.1719 0.106 Uiso 1 1 calc R . .
C24 C 0.3739(5) -0.0296(3) 0.2658(3) 0.0791(10) Uani 1 1 d . . .
H24 H 0.2939 -0.0780 0.2193 0.095 Uiso 1 1 calc R . .
C23 C 0.3406(5) 0.0435(4) 0.3630(4) 0.0806(10) Uani 1 1 d . . .
H23 H 0.2378 0.0432 0.3834 0.097 Uiso 1 1 calc R . .
C22 C 0.4580(4) 0.1177(3) 0.4313(3) 0.0690(8) Uani 1 1 d . . .
H22 H 0.4342 0.1671 0.4974 0.083 Uiso 1 1 calc R . .
C15 C 0.9533(4) 0.2379(2) 0.6239(2) 0.0528(6) Uani 1 1 d . . .
C16 C 1.1094(4) 0.2242(4) 0.6039(3) 0.0707(9) Uani 1 1 d . . .
H16 H 1.1421 0.2123 0.5333 0.085 Uiso 1 1 calc R . .
C17 C 1.2158(5) 0.2283(5) 0.6893(3) 0.0874(12) Uani 1 1 d . . .
H17 H 1.3202 0.2205 0.6758 0.105 Uiso 1 1 calc R . .
C18 C 1.1695(5) 0.2437(5) 0.7927(3) 0.0882(12) Uani 1 1 d . . .
H18 H 1.2418 0.2451 0.8492 0.106 Uiso 1 1 calc R . .
C19 C 1.0174(5) 0.2569(4) 0.8137(3) 0.0777(10) Uani 1 1 d . . .
H19 H 0.9858 0.2669 0.8844 0.093 Uiso 1 1 calc R . .
C20 C 0.9094(4) 0.2556(3) 0.7300(3) 0.0622(8) Uani 1 1 d . . .
H20 H 0.8063 0.2668 0.7454 0.075 Uiso 1 1 calc R . .
C2 C 0.9831(3) 0.2678(3) 0.3014(2) 0.0551(7) Uani 1 1 d . . .
C1 C 0.9386(3) 0.3794(3) 0.3051(3) 0.0573(7) Uani 1 1 d . . .
C7 C 0.8534(4) 0.4458(3) 0.3883(3) 0.0577(7) Uani 1 1 d . . .
C6 C 0.9844(5) 0.4287(4) 0.2200(3) 0.0700(9) Uani 1 1 d . . .
H06 H 0.9579 0.5026 0.2215 0.084 Uiso 1 1 calc R . .
C5 C 1.0656(5) 0.3715(4) 0.1365(3) 0.0789(11) Uani 1 1 d . . .
H5 H 1.0945 0.4063 0.0821 0.095 Uiso 1 1 calc R . .
C4 C 1.1056(4) 0.2606(4) 0.1323(3) 0.0714(9) Uani 1 1 d . . .
C3 C 1.0653(4) 0.2084(3) 0.2143(3) 0.0639(8) Uani 1 1 d . . .
H3 H 1.0929 0.1344 0.2112 0.077 Uiso 1 1 calc R . .
C9 C 0.5629(3) 0.5216(3) 0.6989(3) 0.0566(7) Uani 1 1 d . . .
C14 C 0.5091(5) 0.4779(3) 0.7828(3) 0.0737(9) Uani 1 1 d . . .
C13 C 0.4388(5) 0.5483(4) 0.8687(3) 0.0818(10) Uani 1 1 d . . .
H13 H 0.4032 0.5198 0.9255 0.098 Uiso 1 1 calc R . .
C12 C 0.4230(4) 0.6608(3) 0.8683(3) 0.0724(10) Uani 1 1 d . . .
C11 C 0.4733(5) 0.7063(3) 0.7868(3) 0.0729(10) Uani 1 1 d . . .
C10 C 0.5444(4) 0.6358(3) 0.7009(3) 0.0647(8) Uani 1 1 d . . .
C8 C 0.6426(3) 0.4457(3) 0.6101(3) 0.0544(7) Uani 1 1 d . . .
C27 C 1.2223(6) 0.0922(5) 0.0336(4) 0.1004(14) Uani 1 1 d . . .
H27A H 1.2782 0.0672 -0.0310 0.151 Uiso 1 1 calc R . .
H27B H 1.1276 0.0405 0.0277 0.151 Uiso 1 1 calc R . .
H27C H 1.2863 0.0907 0.0963 0.151 Uiso 1 1 calc R . .
N1 N 0.7921(3) 0.4120(2) 0.4683(2) 0.0519(5) Uani 1 1 d . . .
N2 N 0.7137(3) 0.4934(2) 0.5417(2) 0.0573(6) Uani 1 1 d . . .
N3 N 0.3519(5) 0.7366(4) 0.9616(3) 0.0969(12) Uani 1 1 d . . .
O1 O 0.9543(3) 0.2163(2) 0.37923(19) 0.0657(6) Uani 1 1 d . . .
O2 O 0.6379(3) 0.33610(19) 0.6075(2) 0.0658(6) Uani 1 1 d . . .
O3 O 0.3213(6) 0.6980(4) 1.0384(3) 0.1379(16) Uani 1 1 d . . .
O4 O 0.3279(6) 0.8324(4) 0.9575(3) 0.1346(16) Uani 1 1 d . . .
O5 O 1.1846(4) 0.2086(3) 0.0455(2) 0.0930(9) Uani 1 1 d . . .
Sn1 Sn 0.79102(2) 0.243053(16) 0.496965(15) 0.05233(10) Uani 1 1 d . . .
H07 H 0.831(4) 0.524(3) 0.386(3) 0.070(10) Uiso 1 1 d . . .
H10 H 0.583(5) 0.667(3) 0.648(3) 0.071(11) Uiso 1 1 d . . .
H14 H 0.514(5) 0.397(4) 0.778(3) 0.086(12) Uiso 1 1 d . . .
H11 H 0.465(4) 0.780(4) 0.786(3) 0.067(10) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C21 C26 1.381(5) . ?
C21 C22 1.389(5) . ?
C21 Sn1 2.119(3) . ?
C26 C25 1.376(6) . ?
C26 H26 0.9300 . ?
C25 C24 1.359(6) . ?
C25 H25 0.9300 . ?
C24 C23 1.365(6) . ?
C24 H24 0.9300 . ?
C23 C22 1.381(5) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C15 C20 1.383(4) . ?
C15 C16 1.393(5) . ?
C15 Sn1 2.118(3) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.360(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C2 O1 1.322(3) . ?
C2 C3 1.401(5) . ?
C2 C1 1.415(5) . ?
C1 C7 1.415(5) . ?
C1 C6 1.419(5) . ?
C7 N1 1.305(4) . ?
C7 H07 0.98(4) . ?
C6 C5 1.356(6) . ?
C6 H06 0.9300 . ?
C5 C4 1.392(6) . ?
C5 H5 0.9300 . ?
C4 O5 1.355(5) . ?
C4 C3 1.393(5) . ?
C3 H3 0.9300 . ?
C9 C10 1.386(5) . ?
C9 C14 1.387(5) . ?
C9 C8 1.481(4) . ?
C14 C13 1.386(5) . ?
C14 H14 0.96(4) . ?
C13 C12 1.368(6) . ?
C13 H13 0.9300 . ?
C12 C11 1.362(6) . ?
C12 N3 1.477(5) . ?
C11 C10 1.389(5) . ?
C11 H11 0.89(4) . ?
C10 H10 0.91(4) . ?
C8 O2 1.300(4) . ?
C8 N2 1.304(4) . ?
C27 O5 1.431(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 N2 1.399(4) . ?
N1 Sn1 2.150(2) . ?
N3 O4 1.200(6) . ?
N3 O3 1.217(6) . ?
O1 Sn1 2.074(2) . ?
O2 Sn1 2.127(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 C21 C22 118.3(3) . . ?
C26 C21 Sn1 120.6(2) . . ?
C22 C21 Sn1 121.0(2) . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 Sn1 120.8(2) . . ?
C16 C15 Sn1 120.8(2) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O1 C2 C3 117.0(3) . . ?
O1 C2 C1 122.8(3) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C1 C7 124.6(3) . . ?
C2 C1 C6 117.6(3) . . ?
C7 C1 C6 117.8(3) . . ?
N1 C7 C1 126.6(3) . . ?
N1 C7 H07 114(2) . . ?
C1 C7 H07 119(2) . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 H06 119.0 . . ?
C1 C6 H06 119.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O5 C4 C5 116.3(3) . . ?
O5 C4 C3 123.1(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C10 C9 C14 119.6(3) . . ?
C10 C9 C8 121.3(3) . . ?
C14 C9 C8 119.1(3) . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 120(3) . . ?
C9 C14 H14 119(3) . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C11 C12 C13 122.7(3) . . ?
C11 C12 N3 118.9(4) . . ?
C13 C12 N3 118.4(4) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 124(2) . . ?
C10 C11 H11 118(3) . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120(3) . . ?
C11 C10 H10 119(3) . . ?
O2 C8 N2 124.9(3) . . ?
O2 C8 C9 117.0(3) . . ?
N2 C8 C9 118.1(3) . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 N1 N2 116.4(3) . . ?
C7 N1 Sn1 127.3(2) . . ?
N2 N1 Sn1 116.23(18) . . ?
C8 N2 N1 110.8(2) . . ?
O4 N3 O3 123.8(4) . . ?
O4 N3 C12 118.3(5) . . ?
O3 N3 C12 117.9(4) . . ?
C2 O1 Sn1 130.7(2) . . ?
C8 O2 Sn1 113.6(2) . . ?
C4 O5 C27 118.9(3) . . ?
O1 Sn1 C15 93.68(10) . . ?
O1 Sn1 C21 95.82(11) . . ?
C15 Sn1 C21 132.76(11) . . ?
O1 Sn1 O2 157.52(10) . . ?
C15 Sn1 O2 93.27(11) . . ?
C21 Sn1 O2 95.07(11) . . ?
O1 Sn1 N1 84.24(9) . . ?
C15 Sn1 N1 114.21(10) . . ?
C21 Sn1 N1 112.74(10) . . ?
O2 Sn1 N1 73.41(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C21 C26 C25 1.1(5) . . . . ?
Sn1 C21 C26 C25 -174.2(3) . . . . ?
C21 C26 C25 C24 0.5(7) . . . . ?
C26 C25 C24 C23 -1.8(7) . . . . ?
C25 C24 C23 C22 1.6(7) . . . . ?
C24 C23 C22 C21 0.0(6) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
Sn1 C21 C22 C23 173.9(3) . . . . ?
C20 C15 C16 C17 0.1(6) . . . . ?
Sn1 C15 C16 C17 176.0(3) . . . . ?
C15 C16 C17 C18 1.1(7) . . . . ?
C16 C17 C18 C19 -1.0(8) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C16 C15 C20 C19 -1.5(5) . . . . ?
Sn1 C15 C20 C19 -177.4(3) . . . . ?
C18 C19 C20 C15 1.7(6) . . . . ?
O1 C2 C1 C7 -2.9(5) . . . . ?
C3 C2 C1 C7 179.0(3) . . . . ?
O1 C2 C1 C6 176.2(3) . . . . ?
C3 C2 C1 C6 -1.9(4) . . . . ?
C2 C1 C7 N1 -6.1(5) . . . . ?
C6 C1 C7 N1 174.8(3) . . . . ?
C2 C1 C6 C5 1.1(5) . . . . ?
C7 C1 C6 C5 -179.7(3) . . . . ?
C1 C6 C5 C4 0.4(6) . . . . ?
C6 C5 C4 O5 179.0(3) . . . . ?
C6 C5 C4 C3 -1.1(6) . . . . ?
O5 C4 C3 C2 -179.8(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
O1 C2 C3 C4 -177.0(3) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C10 C9 C14 C13 -0.7(6) . . . . ?
C8 C9 C14 C13 177.8(3) . . . . ?
C9 C14 C13 C12 0.5(6) . . . . ?
C14 C13 C12 C11 0.1(6) . . . . ?
C14 C13 C12 N3 -178.4(4) . . . . ?
C13 C12 C11 C10 -0.3(6) . . . . ?
N3 C12 C11 C10 178.1(3) . . . . ?
C14 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C10 C11 -178.1(3) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C10 C9 C8 O2 -171.9(3) . . . . ?
C14 C9 C8 O2 9.7(4) . . . . ?
C10 C9 C8 N2 9.1(4) . . . . ?
C14 C9 C8 N2 -169.4(3) . . . . ?
C1 C7 N1 N2 179.5(3) . . . . ?
C1 C7 N1 Sn1 -2.8(4) . . . . ?
O2 C8 N2 N1 -3.3(4) . . . . ?
C9 C8 N2 N1 175.7(2) . . . . ?
C7 N1 N2 C8 172.7(3) . . . . ?
Sn1 N1 N2 C8 -5.2(3) . . . . ?
C11 C12 N3 O4 6.7(6) . . . . ?
C13 C12 N3 O4 -174.8(4) . . . . ?
C11 C12 N3 O3 -173.1(5) . . . . ?
C13 C12 N3 O3 5.4(6) . . . . ?
C3 C2 O1 Sn1 -160.7(2) . . . . ?
C1 C2 O1 Sn1 21.1(4) . . . . ?
N2 C8 O2 Sn1 10.1(4) . . . . ?
C9 C8 O2 Sn1 -168.93(19) . . . . ?
C5 C4 O5 C27 -176.9(4) . . . . ?
C3 C4 O5 C27 3.2(6) . . . . ?
C2 O1 Sn1 C15 -135.8(3) . . . . ?
C2 O1 Sn1 C21 90.5(3) . . . . ?
C2 O1 Sn1 O2 -28.1(4) . . . . ?
C2 O1 Sn1 N1 -21.9(3) . . . . ?
C20 C15 Sn1 O1 177.8(2) . . . . ?
C16 C15 Sn1 O1 2.0(3) . . . . ?
C20 C15 Sn1 C21 -80.8(3) . . . . ?
C16 C15 Sn1 C21 103.4(3) . . . . ?
C20 C15 Sn1 O2 19.2(3) . . . . ?
C16 C15 Sn1 O2 -156.6(3) . . . . ?
C20 C15 Sn1 N1 92.5(3) . . . . ?
C16 C15 Sn1 N1 -83.3(3) . . . . ?
C26 C21 Sn1 O1 10.1(3) . . . . ?
C22 C21 Sn1 O1 -165.0(3) . . . . ?
C26 C21 Sn1 C15 -90.4(3) . . . . ?
C22 C21 Sn1 C15 94.5(3) . . . . ?
C26 C21 Sn1 O2 170.4(3) . . . . ?
C22 C21 Sn1 O2 -4.7(3) . . . . ?
C26 C21 Sn1 N1 96.3(3) . . . . ?
C22 C21 Sn1 N1 -78.8(3) . . . . ?
C8 O2 Sn1 O1 -2.3(4) . . . . ?
C8 O2 Sn1 C15 105.5(2) . . . . ?
C8 O2 Sn1 C21 -121.0(2) . . . . ?
C8 O2 Sn1 N1 -8.8(2) . . . . ?
C7 N1 Sn1 O1 12.4(2) . . . . ?
N2 N1 Sn1 O1 -169.91(19) . . . . ?
C7 N1 Sn1 C15 103.9(2) . . . . ?
N2 N1 Sn1 C15 -78.5(2) . . . . ?
C7 N1 Sn1 C21 -81.5(3) . . . . ?
N2 N1 Sn1 C21 96.18(19) . . . . ?
C7 N1 Sn1 O2 -170.1(3) . . . . ?
N2 N1 Sn1 O2 7.61(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.467
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.162
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dias799m
_database_code_depnum_ccdc_archive 'CCDC 1059888'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H22 N2 O2 Sn'
_chemical_formula_sum            'C30 H22 N2 O2 Sn'
_chemical_formula_weight         561.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.8450(12)
_cell_length_b                   8.6454(10)
_cell_length_c                   28.744(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0780(10)
_cell_angle_gamma                90.00
_cell_volume                     2443.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23387
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.42
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5628
_reflns_number_total             6086
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+1.3955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Sn Sn 0.895968(11) 0.181823(13) 0.115715(4) 0.01442(5) Uani 1 d . . .
O1 O 0.84416(13) 0.30093(15) 0.17676(5) 0.0173(3) Uani 1 d . . .
O2 O 0.86833(13) 0.09382(16) 0.04863(5) 0.0216(3) Uani 1 d . . .
N1 N 0.69979(15) 0.28285(18) 0.09953(5) 0.0161(3) Uani 1 d . . .
N2 N 0.64498(15) 0.37022(19) 0.13512(5) 0.0174(3) Uani 1 d . . .
C1 C 0.72730(17) 0.3722(2) 0.17243(6) 0.0151(3) Uani 1 d . . .
C2 C 0.62275(18) 0.2724(2) 0.06137(6) 0.0172(3) Uani 1 d . . .
H2 H 0.5386 0.3262 0.0611 0.021 Uiso 1 calc . . R
C3 C 0.65004(19) 0.1897(2) 0.01996(7) 0.0163(3) Uani 1 d . . .
C4 C 0.76857(18) 0.1004(2) 0.01638(6) 0.0173(3) Uani 1 d . . .
C5 C 0.68235(17) 0.4592(2) 0.21337(6) 0.0152(3) Uani 1 d . . .
C6 C 0.74293(18) 0.4290(2) 0.25743(6) 0.0181(3) Uani 1 d . . .
H6 H 0.8151 0.3563 0.2609 0.022 Uiso 1 calc . . R
C7 C 0.6977(2) 0.5053(2) 0.29625(7) 0.0220(4) Uani 1 d . . .
H7 H 0.7381 0.4836 0.3263 0.026 Uiso 1 calc . . R
C8 C 0.5934(2) 0.6132(2) 0.29120(7) 0.0242(4) Uani 1 d . . .
H8 H 0.5621 0.6646 0.3178 0.029 Uiso 1 calc . . R
C9 C 0.5350(2) 0.6459(2) 0.24712(7) 0.0247(4) Uani 1 d . . .
H9 H 0.4646 0.7208 0.2436 0.030 Uiso 1 calc . . R
C10 C 0.57905(18) 0.5696(2) 0.20827(7) 0.0192(4) Uani 1 d . . .
H10 H 0.5391 0.5924 0.1782 0.023 Uiso 1 calc . . R
C11 C 0.7851(2) 0.0095(2) -0.02452(7) 0.0212(4) Uani 1 d . . .
H11 H 0.8634 -0.0540 -0.0264 0.025 Uiso 1 calc . . R
C12 C 0.6909(2) 0.0125(2) -0.06064(7) 0.0228(4) Uani 1 d . . .
H12 H 0.7039 -0.0505 -0.0871 0.027 Uiso 1 calc . . R
C13 C 0.57268(19) 0.1078(2) -0.05997(6) 0.0191(4) Uani 1 d . . .
C14 C 0.4797(2) 0.1174(2) -0.09918(7) 0.0227(4) Uani 1 d . . .
H14 H 0.4953 0.0576 -0.1261 0.027 Uiso 1 calc . . R
C15 C 0.3677(2) 0.2114(3) -0.09897(7) 0.0245(4) Uani 1 d . . .
H15 H 0.3066 0.2178 -0.1257 0.029 Uiso 1 calc . . R
C16 C 0.3440(2) 0.2978(2) -0.05910(7) 0.0248(4) Uani 1 d . . .
H16 H 0.2659 0.3622 -0.0587 0.030 Uiso 1 calc . . R
C17 C 0.4330(2) 0.2906(2) -0.02033(7) 0.0216(4) Uani 1 d . . .
H17 H 0.4148 0.3503 0.0064 0.026 Uiso 1 calc . . R
C18 C 0.55038(19) 0.1964(2) -0.01942(6) 0.0168(4) Uani 1 d . . .
C19 C 1.06655(19) 0.31976(19) 0.10164(7) 0.0163(4) Uani 1 d . . .
C20 C 1.1700(2) 0.3345(2) 0.13646(7) 0.0212(4) Uani 1 d . . .
H20 H 1.1626 0.2821 0.1653 0.025 Uiso 1 calc . . R
C21 C 1.2837(2) 0.4249(2) 0.12943(8) 0.0272(4) Uani 1 d . . .
H21 H 1.3546 0.4321 0.1531 0.033 Uiso 1 calc . . R
C22 C 1.2941(2) 0.5046(2) 0.08798(8) 0.0274(4) Uani 1 d . . .
H22 H 1.3708 0.5685 0.0835 0.033 Uiso 1 calc . . R
C23 C 1.1922(2) 0.4908(3) 0.05312(8) 0.0294(4) Uani 1 d . . .
H23 H 1.1990 0.5456 0.0247 0.035 Uiso 1 calc . . R
C24 C 1.0798(2) 0.3970(2) 0.05955(7) 0.0245(4) Uani 1 d . . .
H24 H 1.0117 0.3856 0.0351 0.029 Uiso 1 calc . . R
C25 C 0.92327(18) -0.0327(2) 0.14998(6) 0.0174(3) Uani 1 d . . .
C26 C 0.9877(2) -0.1527(2) 0.12708(8) 0.0233(4) Uani 1 d . . .
H26 H 1.0182 -0.1367 0.0966 0.028 Uiso 1 calc . . R
C27 C 1.0072(2) -0.2957(2) 0.14888(9) 0.0279(5) Uani 1 d . . .
H27 H 1.0528 -0.3763 0.1336 0.033 Uiso 1 calc . . R
C28 C 0.9604(2) -0.3202(2) 0.19276(8) 0.0260(4) Uani 1 d . . .
H28 H 0.9728 -0.4182 0.2073 0.031 Uiso 1 calc . . R
C29 C 0.8955(2) -0.2022(2) 0.21563(8) 0.0259(4) Uani 1 d . . .
H29 H 0.8629 -0.2197 0.2457 0.031 Uiso 1 calc . . R
C30 C 0.8781(2) -0.0583(2) 0.19449(7) 0.0219(4) Uani 1 d . . .
H30 H 0.8353 0.0229 0.2105 0.026 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn O1 2.1203(13) . ?
Sn O2 2.0772(13) . ?
Sn N1 2.1478(15) . ?
Sn C19 2.1164(18) . ?
Sn C25 2.1101(19) . ?
O1 C1 1.305(2) . ?
O2 C4 1.315(2) . ?
N1 N2 1.403(2) . ?
N1 C2 1.303(2) . ?
N2 C1 1.309(2) . ?
C1 C5 1.484(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(3) . ?
C3 C4 1.407(3) . ?
C3 C18 1.459(3) . ?
C4 C11 1.431(3) . ?
C5 C6 1.395(2) . ?
C5 C10 1.397(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.355(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.427(3) . ?
C13 C14 1.416(3) . ?
C13 C18 1.422(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C30 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn N1 74.23(5) . . ?
O2 Sn O1 157.04(5) . . ?
O2 Sn N1 82.90(5) . . ?
O2 Sn C19 95.43(7) . . ?
O2 Sn C25 96.80(6) . . ?
C19 Sn O1 96.50(6) . . ?
C19 Sn N1 116.30(6) . . ?
C25 Sn O1 94.06(6) . . ?
C25 Sn N1 123.30(6) . . ?
C25 Sn C19 120.13(7) . . ?
C1 O1 Sn 113.60(11) . . ?
C4 O2 Sn 133.96(12) . . ?
N2 N1 Sn 115.95(11) . . ?
C2 N1 Sn 129.07(13) . . ?
C2 N1 N2 114.97(15) . . ?
C1 N2 N1 111.05(15) . . ?
O1 C1 N2 125.13(16) . . ?
O1 C1 C5 117.55(15) . . ?
N2 C1 C5 117.29(16) . . ?
N1 C2 H2 116.2 . . ?
N1 C2 C3 127.60(17) . . ?
C3 C2 H2 116.2 . . ?
C2 C3 C18 118.58(17) . . ?
C4 C3 C2 122.00(17) . . ?
C4 C3 C18 119.40(16) . . ?
O2 C4 C3 124.27(16) . . ?
O2 C4 C11 116.23(16) . . ?
C3 C4 C11 119.50(17) . . ?
C6 C5 C1 119.60(16) . . ?
C6 C5 C10 119.77(16) . . ?
C10 C5 C1 120.63(16) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.01(17) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.11(18) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.92(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.28(19) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.89(18) . . ?
C9 C10 H10 120.1 . . ?
C4 C11 H11 119.5 . . ?
C12 C11 C4 121.07(18) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.74(18) . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 121.09(17) . . ?
C14 C13 C18 119.94(18) . . ?
C18 C13 C12 118.95(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.17(18) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.33(18) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.58(19) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C3 119.18(17) . . ?
C17 C18 C3 123.56(17) . . ?
C17 C18 C13 117.24(17) . . ?
C20 C19 Sn 118.07(14) . . ?
C24 C19 Sn 123.24(15) . . ?
C24 C19 C20 118.69(18) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.67(19) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.15(19) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.74(19) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.28(19) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.42(19) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 Sn 118.80(14) . . ?
C30 C25 Sn 121.94(14) . . ?
C30 C25 C26 119.25(18) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.08(19) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.26(19) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.34(19) . . ?
C29 C30 H30 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dias801m
_database_code_depnum_ccdc_archive 'CCDC 1059889'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H29 N3 O4 Sn'
_chemical_formula_sum            'C26 H29 N3 O4 Sn'
_chemical_formula_weight         566.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.1871(13)
_cell_length_b                   15.2135(18)
_cell_length_c                   17.015(2)
_cell_angle_alpha                109.408(1)
_cell_angle_beta                 98.162(1)
_cell_angle_gamma                110.771(1)
_cell_volume                     2440.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8505
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0526 before and 0.0384 after correction. The Ratio of minimum to maximum transmission is 0.8133. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24265
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.33
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9813
_reflns_number_total             11974
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.151
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0613P)²+0.0853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
  C37(H37), C40(H40), C41(H41), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.687845(18) 0.661284(14) 0.378893(12) 0.01715(6) Uani 1 1 d . . .
O1 O 0.53292(19) 0.54418(15) 0.26713(13) 0.0206(4) Uani 1 1 d . . .
O2 O 0.7704(2) 0.77125(15) 0.51204(13) 0.0220(4) Uani 1 1 d . . .
O3 O 0.9761(2) 1.12277(17) 0.93792(14) 0.0325(5) Uani 1 1 d . . .
O4 O 0.8465(3) 1.0075(2) 0.97104(16) 0.0554(9) Uani 1 1 d . . .
N1 N 0.5374(2) 0.61756(18) 0.44258(15) 0.0178(5) Uani 1 1 d . . .
N2 N 0.5737(2) 0.67609(18) 0.53313(15) 0.0203(5) Uani 1 1 d . . .
N3 N 0.8917(3) 1.0359(2) 0.91844(16) 0.0265(6) Uani 1 1 d . . .
C1 C 0.4143(3) 0.4718(2) 0.25460(19) 0.0192(6) Uani 1 1 d . . .
C2 C 0.3440(3) 0.3956(2) 0.16764(19) 0.0220(6) Uani 1 1 d . . .
H2 H 0.3851 0.3979 0.1227 0.026 Uiso 1 1 calc R . .
C3 C 0.2192(3) 0.3194(2) 0.14746(19) 0.0215(6) Uani 1 1 d . . .
H3 H 0.1751 0.2699 0.0889 0.026 Uiso 1 1 calc R . .
C4 C 0.1539(3) 0.3129(2) 0.21268(19) 0.0201(6) Uani 1 1 d . . .
C5 C 0.0246(3) 0.2335(2) 0.1904(2) 0.0241(6) Uani 1 1 d . . .
H5 H -0.0185 0.1846 0.1315 0.029 Uiso 1 1 calc R . .
C6 C -0.0393(3) 0.2260(2) 0.2521(2) 0.0242(6) Uani 1 1 d . . .
H6 H -0.1267 0.1728 0.2363 0.029 Uiso 1 1 calc R . .
C7 C 0.0258(3) 0.2984(2) 0.3400(2) 0.0229(6) Uani 1 1 d . . .
H7 H -0.0177 0.2933 0.3834 0.028 Uiso 1 1 calc R . .
C8 C 0.1515(3) 0.3760(2) 0.36271(19) 0.0206(6) Uani 1 1 d . . .
H8 H 0.1932 0.4240 0.4220 0.025 Uiso 1 1 calc R . .
C9 C 0.2208(3) 0.3868(2) 0.30069(18) 0.0181(6) Uani 1 1 d . . .
C10 C 0.3542(3) 0.4672(2) 0.32135(18) 0.0180(6) Uani 1 1 d . . .
C11 C 0.4183(3) 0.5403(2) 0.41014(18) 0.0195(6) Uani 1 1 d . . .
H11 H 0.3688 0.5318 0.4502 0.023 Uiso 1 1 calc R . .
C12 C 0.6930(3) 0.7524(2) 0.56054(18) 0.0182(6) Uani 1 1 d . . .
C13 C 0.7440(3) 0.8234(2) 0.65445(18) 0.0186(6) Uani 1 1 d . . .
C14 C 0.6771(3) 0.8021(2) 0.71369(19) 0.0210(6) Uani 1 1 d . . .
H14 H 0.5983 0.7398 0.6944 0.025 Uiso 1 1 calc R . .
C15 C 0.7248(3) 0.8713(2) 0.80061(19) 0.0239(6) Uani 1 1 d . . .
H15 H 0.6798 0.8575 0.8415 0.029 Uiso 1 1 calc R . .
C16 C 0.8400(3) 0.9611(2) 0.82601(19) 0.0205(6) Uani 1 1 d . . .
C17 C 0.9085(3) 0.9849(2) 0.76954(19) 0.0222(6) Uani 1 1 d . . .
H17 H 0.9866 1.0478 0.7892 0.027 Uiso 1 1 calc R . .
C18 C 0.8608(3) 0.9146(2) 0.68309(18) 0.0198(6) Uani 1 1 d . . .
H18 H 0.9076 0.9285 0.6430 0.024 Uiso 1 1 calc R . .
C19 C 0.8019(3) 0.5761(2) 0.38502(19) 0.0209(6) Uani 1 1 d . . .
H19A H 0.8536 0.5775 0.3425 0.025 Uiso 1 1 calc R . .
H19B H 0.8661 0.6089 0.4440 0.025 Uiso 1 1 calc R . .
C20 C 0.7105(3) 0.4636(2) 0.36488(19) 0.0214(6) Uani 1 1 d . . .
H20A H 0.6559 0.4630 0.4059 0.026 Uiso 1 1 calc R . .
H20B H 0.6486 0.4308 0.3051 0.026 Uiso 1 1 calc R . .
C21 C 0.7874(3) 0.4000(2) 0.3719(2) 0.0256(6) Uani 1 1 d . . .
H21A H 0.8465 0.4307 0.4323 0.031 Uiso 1 1 calc R . .
H21B H 0.8444 0.4022 0.3325 0.031 Uiso 1 1 calc R . .
C22 C 0.6928(3) 0.2873(2) 0.3480(2) 0.0279(7) Uani 1 1 d . . .
H22A H 0.6350 0.2850 0.3862 0.042 Uiso 1 1 calc R . .
H22B H 0.7453 0.2495 0.3552 0.042 Uiso 1 1 calc R . .
H22C H 0.6374 0.2556 0.2872 0.042 Uiso 1 1 calc R . .
C23 C 0.7067(3) 0.7728(2) 0.32634(18) 0.0198(6) Uani 1 1 d . . .
H23A H 0.7640 0.7669 0.2874 0.024 Uiso 1 1 calc R . .
H23B H 0.6170 0.7541 0.2896 0.024 Uiso 1 1 calc R . .
C24 C 0.7640(3) 0.8861(2) 0.39042(18) 0.0211(6) Uani 1 1 d . . .
H24A H 0.7005 0.8962 0.4235 0.025 Uiso 1 1 calc R . .
H24B H 0.8490 0.9044 0.4325 0.025 Uiso 1 1 calc R . .
C25 C 0.7895(3) 0.9570(2) 0.3432(2) 0.0252(6) Uani 1 1 d . . .
H25A H 0.7042 0.9377 0.3009 0.030 Uiso 1 1 calc R . .
H25B H 0.8523 0.9458 0.3098 0.030 Uiso 1 1 calc R . .
C26 C 0.8469(4) 1.0712(2) 0.4033(2) 0.0310(7) Uani 1 1 d . . .
H26A H 0.7833 1.0838 0.4345 0.047 Uiso 1 1 calc R . .
H26B H 0.8628 1.1121 0.3687 0.047 Uiso 1 1 calc R . .
H26C H 0.9315 1.0912 0.4455 0.047 Uiso 1 1 calc R . .
Sn2 Sn 0.767613(18) 0.553778(14) 0.093173(12) 0.01829(6) Uani 1 1 d . . .
O5 O 0.8936(2) 0.66578(15) 0.21820(13) 0.0217(4) Uani 1 1 d . . .
O6 O 0.7232(2) 0.46226(15) -0.04301(13) 0.0226(4) Uani 1 1 d . . .
O7 O 0.6421(2) 0.19676(18) -0.47836(14) 0.0341(5) Uani 1 1 d . . .
O8 O 0.8393(2) 0.30647(19) -0.46486(15) 0.0343(5) Uani 1 1 d . . .
N4 N 0.9449(2) 0.61858(17) 0.05710(15) 0.0176(5) Uani 1 1 d . . .
N5 N 0.9369(2) 0.57262(19) -0.03079(15) 0.0201(5) Uani 1 1 d . . .
N6 N 0.7464(3) 0.2749(2) -0.43591(16) 0.0242(5) Uani 1 1 d . . .
C27 C 1.0137(3) 0.7436(2) 0.24746(19) 0.0200(6) Uani 1 1 d . . .
C28 C 1.0582(3) 0.8110(2) 0.33792(19) 0.0234(6) Uani 1 1 d . . .
H28 H 1.0014 0.7986 0.3733 0.028 Uiso 1 1 calc R . .
C29 C 1.1805(3) 0.8925(2) 0.37394(19) 0.0242(6) Uani 1 1 d . . .
H29 H 1.2070 0.9367 0.4341 0.029 Uiso 1 1 calc R . .
C30 C 1.2699(3) 0.9135(2) 0.32443(19) 0.0224(6) Uani 1 1 d . . .
C31 C 1.3988(3) 0.9981(2) 0.3639(2) 0.0262(7) Uani 1 1 d . . .
H31 H 1.4254 1.0411 0.4244 0.031 Uiso 1 1 calc R . .
C32 C 1.4849(3) 1.0184(2) 0.3162(2) 0.0281(7) Uani 1 1 d . . .
H32 H 1.5707 1.0752 0.3434 0.034 Uiso 1 1 calc R . .
C33 C 1.4466(3) 0.9557(2) 0.2278(2) 0.0278(7) Uani 1 1 d . . .
H33 H 1.5071 0.9703 0.1949 0.033 Uiso 1 1 calc R . .
C34 C 1.3225(3) 0.8727(2) 0.1867(2) 0.0250(6) Uani 1 1 d . . .
H34 H 1.2988 0.8309 0.1262 0.030 Uiso 1 1 calc R . .
C35 C 1.2299(3) 0.8491(2) 0.23398(19) 0.0197(6) Uani 1 1 d . . .
C36 C 1.0973(3) 0.7626(2) 0.19504(18) 0.0188(6) Uani 1 1 d . . .
C37 C 1.0588(3) 0.6986(2) 0.10433(19) 0.0197(6) Uani 1 1 d . . .
H37 H 1.1233 0.7161 0.0747 0.024 Uiso 1 1 calc R . .
C38 C 0.8201(3) 0.4946(2) -0.07516(18) 0.0179(6) Uani 1 1 d . . .
C39 C 0.7990(3) 0.4391(2) -0.17056(18) 0.0193(6) Uani 1 1 d . . .
C40 C 0.8955(3) 0.4773(2) -0.20847(18) 0.0186(6) Uani 1 1 d . . .
H40 H 0.9735 0.5398 -0.1744 0.022 Uiso 1 1 calc R . .
C41 C 0.8784(3) 0.4243(2) -0.29620(18) 0.0196(6) Uani 1 1 d . . .
H41 H 0.9439 0.4494 -0.3230 0.023 Uiso 1 1 calc R . .
C42 C 0.7631(3) 0.3337(2) -0.34356(18) 0.0192(6) Uani 1 1 d . . .
C43 C 0.6635(3) 0.2946(2) -0.30762(19) 0.0215(6) Uani 1 1 d . . .
H43 H 0.5851 0.2326 -0.3420 0.026 Uiso 1 1 calc R . .
C44 C 0.6828(3) 0.3494(2) -0.21949(19) 0.0207(6) Uani 1 1 d . . .
H44 H 0.6164 0.3254 -0.1929 0.025 Uiso 1 1 calc R . .
C45 C 0.7240(3) 0.4305(2) 0.13380(19) 0.0234(6) Uani 1 1 d . . .
H45A H 0.7916 0.4554 0.1900 0.028 Uiso 1 1 calc R . .
H45B H 0.6360 0.4148 0.1451 0.028 Uiso 1 1 calc R . .
C46 C 0.7203(3) 0.3297(2) 0.07183(19) 0.0241(6) Uani 1 1 d . . .
H46A H 0.8109 0.3416 0.0660 0.029 Uiso 1 1 calc R . .
H46B H 0.6594 0.3066 0.0134 0.029 Uiso 1 1 calc R . .
C47 C 0.6724(4) 0.2456(3) 0.1052(2) 0.0357(8) Uani 1 1 d . . .
H47A H 0.5835 0.2362 0.1133 0.043 Uiso 1 1 calc R . .
H47B H 0.7351 0.2684 0.1628 0.043 Uiso 1 1 calc R . .
C48 C 0.6622(5) 0.1420(3) 0.0439(3) 0.0532(12) Uani 1 1 d . . .
H48A H 0.5961 0.1168 -0.0122 0.080 Uiso 1 1 calc R . .
H48B H 0.6345 0.0921 0.0697 0.080 Uiso 1 1 calc R . .
H48C H 0.7496 0.1508 0.0348 0.080 Uiso 1 1 calc R . .
C49 C 0.6438(3) 0.6294(2) 0.07905(19) 0.0209(6) Uani 1 1 d . . .
H49A H 0.5804 0.5915 0.0195 0.025 Uiso 1 1 calc R . .
H49B H 0.5909 0.6275 0.1209 0.025 Uiso 1 1 calc R . .
C50 C 0.7238(3) 0.7418(2) 0.0946(2) 0.0223(6) Uani 1 1 d . . .
H50A H 0.7845 0.7803 0.1549 0.027 Uiso 1 1 calc R . .
H50B H 0.7797 0.7438 0.0544 0.027 Uiso 1 1 calc R . .
C51 C 0.6356(3) 0.7948(3) 0.0808(2) 0.0301(7) Uani 1 1 d . . .
H51A H 0.5786 0.7915 0.1202 0.036 Uiso 1 1 calc R . .
H51B H 0.5760 0.7569 0.0201 0.036 Uiso 1 1 calc R . .
C52 C 0.7156(4) 0.9080(3) 0.0979(2) 0.0384(8) Uani 1 1 d . . .
H52A H 0.7645 0.9483 0.1601 0.058 Uiso 1 1 calc R . .
H52B H 0.6543 0.9356 0.0808 0.058 Uiso 1 1 calc R . .
H52C H 0.7793 0.9125 0.0637 0.058 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.102(2) . ?
Sn1 O2 2.139(2) . ?
Sn1 N1 2.157(2) . ?
Sn1 C19 2.131(3) . ?
Sn1 C23 2.129(3) . ?
O1 C1 1.321(3) . ?
O2 C12 1.303(3) . ?
O3 N3 1.218(3) . ?
O4 N3 1.214(3) . ?
N1 N2 1.409(3) . ?
N1 C11 1.308(4) . ?
N2 C12 1.308(4) . ?
N3 C16 1.479(4) . ?
C1 C2 1.426(4) . ?
C1 C10 1.408(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(4) . ?
C4 C5 1.412(4) . ?
C4 C9 1.426(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.416(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(4) . ?
C9 C10 1.455(4) . ?
C10 C11 1.430(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.484(4) . ?
C13 C14 1.392(4) . ?
C13 C18 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 C17 1.373(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.537(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.533(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.520(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Sn2 O5 2.110(2) . ?
Sn2 O6 2.143(2) . ?
Sn2 N4 2.155(2) . ?
Sn2 C45 2.131(3) . ?
Sn2 C49 2.126(3) . ?
O5 C27 1.321(3) . ?
O6 C38 1.298(3) . ?
O7 N6 1.226(3) . ?
O8 N6 1.226(3) . ?
N4 N5 1.399(3) . ?
N4 C37 1.307(3) . ?
N5 C38 1.308(4) . ?
N6 C42 1.473(4) . ?
C27 C28 1.428(4) . ?
C27 C36 1.403(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.356(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.415(4) . ?
C30 C31 1.422(4) . ?
C30 C35 1.421(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.419(4) . ?
C35 C36 1.459(4) . ?
C36 C37 1.425(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.497(4) . ?
C39 C40 1.387(4) . ?
C39 C44 1.387(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(4) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.527(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.527(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.527(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.530(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.517(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.534(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O2 154.96(8) . . ?
O1 Sn1 N1 82.36(8) . . ?
O1 Sn1 C19 96.13(9) . . ?
O1 Sn1 C23 91.69(9) . . ?
O2 Sn1 N1 73.62(8) . . ?
C19 Sn1 O2 97.45(10) . . ?
C19 Sn1 N1 106.77(10) . . ?
C23 Sn1 O2 95.09(9) . . ?
C23 Sn1 N1 122.19(10) . . ?
C23 Sn1 C19 131.03(11) . . ?
C1 O1 Sn1 133.71(18) . . ?
C12 O2 Sn1 113.80(17) . . ?
N2 N1 Sn1 116.29(17) . . ?
C11 N1 Sn1 129.25(19) . . ?
C11 N1 N2 114.3(2) . . ?
C12 N2 N1 110.8(2) . . ?
O3 N3 C16 118.7(2) . . ?
O4 N3 O3 123.3(3) . . ?
O4 N3 C16 118.0(3) . . ?
O1 C1 C2 117.0(3) . . ?
O1 C1 C10 123.8(3) . . ?
C10 C1 C2 119.1(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C9 119.3(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 C9 120.5(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 119.0(3) . . ?
C8 C9 C4 116.8(3) . . ?
C8 C9 C10 124.2(3) . . ?
C1 C10 C9 119.9(3) . . ?
C1 C10 C11 122.5(3) . . ?
C11 C10 C9 117.6(3) . . ?
N1 C11 C10 127.4(3) . . ?
N1 C11 H11 116.3 . . ?
C10 C11 H11 116.3 . . ?
O2 C12 N2 125.3(3) . . ?
O2 C12 C13 117.4(2) . . ?
N2 C12 C13 117.3(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 C18 119.7(3) . . ?
C18 C13 C12 118.6(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 N3 118.6(3) . . ?
C17 C16 N3 118.1(3) . . ?
C17 C16 C15 123.3(3) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(3) . . ?
C18 C17 H17 120.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
Sn1 C19 H19A 109.4 . . ?
Sn1 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 Sn1 110.96(18) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.2(2) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.7(2) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Sn1 C23 H23A 107.9 . . ?
Sn1 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 Sn1 117.77(19) . . ?
C24 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.3(2) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C24 C25 C26 114.0(3) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 Sn2 O6 154.93(8) . . ?
O5 Sn2 N4 81.74(8) . . ?
O5 Sn2 C45 93.02(10) . . ?
O5 Sn2 C49 95.79(9) . . ?
O6 Sn2 N4 73.63(8) . . ?
C45 Sn2 O6 96.99(10) . . ?
C45 Sn2 N4 124.45(10) . . ?
C49 Sn2 O6 96.76(10) . . ?
C49 Sn2 N4 109.51(10) . . ?
C49 Sn2 C45 126.03(11) . . ?
C27 O5 Sn2 134.18(18) . . ?
C38 O6 Sn2 113.51(17) . . ?
N5 N4 Sn2 116.28(17) . . ?
C37 N4 Sn2 129.74(19) . . ?
C37 N4 N5 113.9(2) . . ?
C38 N5 N4 111.2(2) . . ?
O7 N6 O8 124.3(3) . . ?
O7 N6 C42 118.2(3) . . ?
O8 N6 C42 117.6(2) . . ?
O5 C27 C28 116.7(3) . . ?
O5 C27 C36 123.8(3) . . ?
C36 C27 C28 119.5(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 C35 119.4(3) . . ?
C31 C30 C35 119.7(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C36 118.6(3) . . ?
C34 C35 C30 117.7(3) . . ?
C34 C35 C36 123.7(3) . . ?
C27 C36 C35 119.7(3) . . ?
C27 C36 C37 122.3(3) . . ?
C37 C36 C35 118.0(3) . . ?
N4 C37 C36 127.6(3) . . ?
N4 C37 H37 116.2 . . ?
C36 C37 H37 116.2 . . ?
O6 C38 N5 125.3(3) . . ?
O6 C38 C39 118.4(2) . . ?
N5 C38 C39 116.3(3) . . ?
C40 C39 C38 119.8(2) . . ?
C44 C39 C38 119.1(3) . . ?
C44 C39 C40 121.1(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 118.0(3) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 N6 118.4(3) . . ?
C41 C42 C43 123.1(3) . . ?
C43 C42 N6 118.4(3) . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.7(3) . . ?
C44 C43 H43 121.1 . . ?
C39 C44 C43 120.0(3) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
Sn2 C45 H45A 107.9 . . ?
Sn2 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C46 C45 Sn2 117.44(19) . . ?
C46 C45 H45A 107.9 . . ?
C46 C45 H45B 107.9 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.1(3) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C46 C47 C48 113.2(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Sn2 C49 H49A 109.0 . . ?
Sn2 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 Sn2 112.72(19) . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 C49 112.9(2) . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C50 C51 C52 113.1(3) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dias804m
_database_code_depnum_ccdc_archive 'CCDC 1059890'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H21 N3 O4 Sn'
_chemical_formula_sum            'C30 H21 N3 O4 Sn'
_chemical_formula_weight         606.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.9567(18)
_cell_length_b                   10.633(2)
_cell_length_c                   12.581(2)
_cell_angle_alpha                111.606(2)
_cell_angle_beta                 93.531(2)
_cell_angle_gamma                93.129(2)
_cell_volume                     1231.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.58
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12280
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.75
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5115
_reflns_number_total             6068
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Sn Sn 0.05484(2) 0.85438(2) 0.16377(2) 0.01697(9) Uani 1 d . . .
O1 O 0.1175(2) 0.7161(2) 0.0144(2) 0.0197(5) Uani 1 d . . .
O2 O 0.0015(3) 1.0474(2) 0.2733(2) 0.0209(5) Uani 1 d . . .
O3 O -0.2923(3) 1.6503(3) 0.4933(3) 0.0481(9) Uani 1 d . . .
O4 O -0.1205(3) 1.7569(3) 0.4575(3) 0.0383(7) Uani 1 d . . .
N1 N 0.1335(3) 0.9979(3) 0.0957(2) 0.0171(6) Uani 1 d . . .
N2 N 0.1007(3) 1.1326(3) 0.1492(2) 0.0175(6) Uani 1 d . . .
N3 N -0.1827(4) 1.6532(4) 0.4555(3) 0.0308(8) Uani 1 d . . .
C1 C 0.2149(3) 0.7289(3) -0.0485(3) 0.0157(7) Uani 1 d . . .
C2 C 0.2653(3) 0.6060(3) -0.1195(3) 0.0169(7) Uani 1 d . . .
H2 H 0.2295 0.5220 -0.1181 0.020 Uiso 1 calc . . R
C3 C 0.3633(4) 0.6069(4) -0.1888(3) 0.0193(7) Uani 1 d . . .
H3 H 0.3957 0.5232 -0.2344 0.023 Uiso 1 calc . . R
C4 C 0.4195(3) 0.7293(3) -0.1957(3) 0.0167(7) Uani 1 d . . .
C5 C 0.5207(4) 0.7283(4) -0.2705(3) 0.0214(8) Uani 1 d . . .
H5 H 0.5530 0.6446 -0.3160 0.026 Uiso 1 calc . . R
C6 C 0.5728(4) 0.8467(4) -0.2783(3) 0.0228(8) Uani 1 d . . .
H6 H 0.6405 0.8450 -0.3287 0.027 Uiso 1 calc . . R
C7 C 0.5249(4) 0.9694(4) -0.2112(3) 0.0201(7) Uani 1 d . . .
H7 H 0.5601 1.0515 -0.2165 0.024 Uiso 1 calc . . R
C8 C 0.4274(3) 0.9730(4) -0.1374(3) 0.0196(7) Uani 1 d . . .
H8 H 0.3978 1.0582 -0.0919 0.024 Uiso 1 calc . . R
C9 C 0.3703(3) 0.8544(3) -0.1273(3) 0.0149(7) Uani 1 d . . .
C10 C 0.2661(3) 0.8530(3) -0.0514(3) 0.0159(7) Uani 1 d . . .
C11 C 0.2176(3) 0.9783(3) 0.0164(3) 0.0170(7) Uani 1 d . . .
H11 H 0.2498 1.0561 0.0025 0.020 Uiso 1 calc . . R
C12 C 0.0323(3) 1.1437(3) 0.2370(3) 0.0167(7) Uani 1 d . . .
C13 C -0.0168(3) 1.2793(4) 0.2989(3) 0.0182(7) Uani 1 d . . .
C14 C 0.0411(4) 1.3967(4) 0.2889(3) 0.0200(7) Uani 1 d . . .
H14 H 0.1164 1.3915 0.2451 0.024 Uiso 1 calc . . R
C15 C -0.0103(4) 1.5198(4) 0.3421(3) 0.0224(8) Uani 1 d . . .
H15 H 0.0295 1.6002 0.3365 0.027 Uiso 1 calc . . R
C16 C -0.1219(4) 1.5236(4) 0.4042(3) 0.0212(8) Uani 1 d . . .
C17 C -0.1792(4) 1.4102(4) 0.4177(3) 0.0226(8) Uani 1 d . . .
H17 H -0.2541 1.4165 0.4622 0.027 Uiso 1 calc . . R
C18 C -0.1257(3) 1.2869(4) 0.3655(3) 0.0196(7) Uani 1 d . . .
H18 H -0.1628 1.2078 0.3749 0.024 Uiso 1 calc . . R
C19 C -0.1479(3) 0.7707(3) 0.1309(3) 0.0173(7) Uani 1 d . . .
C20 C -0.2278(4) 0.7968(3) 0.2230(3) 0.0208(7) Uani 1 d . . .
H20 H -0.1899 0.8492 0.2987 0.025 Uiso 1 calc . . R
C21 C -0.3624(4) 0.7465(4) 0.2041(4) 0.0256(8) Uani 1 d . . .
H21 H -0.4157 0.7624 0.2672 0.031 Uiso 1 calc . . R
C22 C -0.4189(4) 0.6736(4) 0.0943(4) 0.0242(8) Uani 1 d . . .
H22 H -0.5116 0.6414 0.0817 0.029 Uiso 1 calc . . R
C23 C -0.3411(4) 0.6471(4) 0.0021(3) 0.0234(8) Uani 1 d . . .
H23 H -0.3806 0.5970 -0.0736 0.028 Uiso 1 calc . . R
C24 C -0.2053(4) 0.6937(3) 0.0202(3) 0.0196(7) Uani 1 d . . .
H24 H -0.1514 0.6730 -0.0429 0.024 Uiso 1 calc . . R
C25 C 0.1948(3) 0.8195(4) 0.2830(3) 0.0181(7) Uani 1 d . . .
C26 C 0.2525(4) 0.6971(4) 0.2494(3) 0.0220(8) Uani 1 d . . .
H26 H 0.2304 0.6313 0.1742 0.026 Uiso 1 calc . . R
C27 C 0.3433(4) 0.6697(4) 0.3257(4) 0.0255(8) Uani 1 d . . .
H27 H 0.3808 0.5845 0.3033 0.031 Uiso 1 calc . . R
C28 C 0.3785(4) 0.7671(5) 0.4339(4) 0.0317(10) Uani 1 d . . .
H28 H 0.4428 0.7500 0.4849 0.038 Uiso 1 calc . . R
C29 C 0.3203(4) 0.8890(4) 0.4677(3) 0.0311(9) Uani 1 d . . .
H29 H 0.3434 0.9552 0.5425 0.037 Uiso 1 calc . . R
C30 C 0.2275(4) 0.9154(4) 0.3922(3) 0.0241(8) Uani 1 d . . .
H30 H 0.1870 0.9991 0.4159 0.029 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn O1 2.072(2) . ?
Sn O2 2.126(2) . ?
Sn N1 2.143(3) . ?
Sn C19 2.113(3) . ?
Sn C25 2.130(4) . ?
O1 C1 1.321(4) . ?
O2 C12 1.296(4) . ?
O3 N3 1.220(5) . ?
O4 N3 1.226(5) . ?
N1 N2 1.407(4) . ?
N1 C11 1.307(4) . ?
N2 C12 1.305(4) . ?
N3 C16 1.472(5) . ?
C1 C2 1.423(5) . ?
C1 C10 1.402(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(5) . ?
C4 C5 1.419(5) . ?
C4 C9 1.425(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(5) . ?
C9 C10 1.456(5) . ?
C10 C11 1.421(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.490(5) . ?
C13 C14 1.397(5) . ?
C13 C18 1.399(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 C17 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(5) . ?
C19 C24 1.396(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 C30 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn O2 155.25(10) . . ?
O1 Sn N1 82.49(10) . . ?
O1 Sn C19 94.74(12) . . ?
O1 Sn C25 98.08(12) . . ?
O2 Sn N1 73.81(10) . . ?
O2 Sn C25 97.82(12) . . ?
C19 Sn O2 92.57(11) . . ?
C19 Sn N1 123.70(12) . . ?
C19 Sn C25 122.50(13) . . ?
C25 Sn N1 113.49(12) . . ?
C1 O1 Sn 130.4(2) . . ?
C12 O2 Sn 113.3(2) . . ?
N2 N1 Sn 116.4(2) . . ?
C11 N1 Sn 127.8(2) . . ?
C11 N1 N2 115.5(3) . . ?
C12 N2 N1 110.1(3) . . ?
O3 N3 O4 124.2(3) . . ?
O3 N3 C16 117.7(4) . . ?
O4 N3 C16 118.1(4) . . ?
O1 C1 C2 115.9(3) . . ?
O1 C1 C10 124.3(3) . . ?
C10 C1 C2 119.8(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C9 118.8(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 C9 119.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 119.0(3) . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C10 124.0(3) . . ?
C1 C10 C9 119.5(3) . . ?
C1 C10 C11 122.0(3) . . ?
C11 C10 C9 118.5(3) . . ?
N1 C11 C10 127.0(3) . . ?
N1 C11 H11 116.5 . . ?
C10 C11 H11 116.5 . . ?
O2 C12 N2 125.9(3) . . ?
O2 C12 C13 117.6(3) . . ?
N2 C12 C13 116.5(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 C18 120.0(3) . . ?
C18 C13 C12 118.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.3(3) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 N3 118.8(3) . . ?
C17 C16 N3 118.7(3) . . ?
C17 C16 C15 122.5(3) . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 Sn 118.7(3) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 Sn 122.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 Sn 118.5(3) . . ?
C26 C25 C30 119.9(3) . . ?
C30 C25 Sn 121.6(3) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.9(4) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
